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Title: Materials Data on ZnH8C4(N4Cl)2 by Materials Project

Abstract

ZnC4H8(N4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ZnC4H8(N4Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. Both Zn–N bond lengths are 2.00 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Zn–Cl bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.35 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to onemore » C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-600171
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZnH8C4(N4Cl)2; C-Cl-H-N-Zn
OSTI Identifier:
1184015
DOI:
https://doi.org/10.17188/1184015

Citation Formats

The Materials Project. Materials Data on ZnH8C4(N4Cl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1184015.
The Materials Project. Materials Data on ZnH8C4(N4Cl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1184015
The Materials Project. 2020. "Materials Data on ZnH8C4(N4Cl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1184015. https://www.osti.gov/servlets/purl/1184015. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1184015,
title = {Materials Data on ZnH8C4(N4Cl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnC4H8(N4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ZnC4H8(N4Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two N3- and two Cl1- atoms. Both Zn–N bond lengths are 2.00 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Zn–Cl bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.35 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the seventh N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.},
doi = {10.17188/1184015},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}